data_16215 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Refined solution structure of des-pyro Glu brazzein ; _BMRB_accession_number 16215 _BMRB_flat_file_name bmr16215.str _Entry_type original _Submission_date 2009-03-13 _Accession_date 2009-03-13 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cornilescu Claudia C. . 2 Tonelli Marco . . 3 DeRider Michele L. . 4 Markley John L. . 5 Assadi-Porter Fariba M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 321 "13C chemical shifts" 221 "15N chemical shifts" 59 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-07-16 update BMRB 'update entry citation' 2013-01-28 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_new_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Temperature-dependent conformational change affecting Tyr11 and sweetness loops of brazzein.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23349025 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cornilescu Claudia C. . 2 Cornilescu Gabriel . . 3 Rao Hongyu . . 4 Porter Sarah F. . 5 Tonelli Marco . . 6 DeRider Michele L. . 7 Markley John L. . 8 Assadi-Porter Fariba M. . stop_ _Journal_abbreviation Proteins _Journal_name_full Proteins _Journal_volume 81 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 919 _Page_last 925 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name wt-brazzein _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label wt-brazzein $wt-brazzein stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_wt-brazzein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common wt-brazzein _Molecular_mass 6523.365 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 53 _Mol_residue_sequence ; DKCKKVYENYPVSKCQLANQ CNYDCKLDKHARSGECFYDE KRNLQCICDYCEY ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 ASP 2 3 LYS 3 4 CYS 4 5 LYS 5 6 LYS 6 7 VAL 7 8 TYR 8 9 GLU 9 10 ASN 10 11 TYR 11 12 PRO 12 13 VAL 13 14 SER 14 15 LYS 15 16 CYS 16 17 GLN 17 18 LEU 18 19 ALA 19 20 ASN 20 21 GLN 21 22 CYS 22 23 ASN 23 24 TYR 24 25 ASP 25 26 CYS 26 27 LYS 27 28 LEU 28 29 ASP 29 30 LYS 30 31 HIS 31 32 ALA 32 33 ARG 33 34 SER 34 35 GLY 35 36 GLU 36 37 CYS 37 38 PHE 38 39 TYR 39 40 ASP 40 41 GLU 41 42 LYS 42 43 ARG 43 44 ASN 44 45 LEU 45 46 GLN 46 47 CYS 47 48 ILE 48 49 CYS 49 50 ASP 50 51 TYR 51 52 CYS 52 53 GLU 53 54 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-07 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 16978 CKR-brazzein 94.34 106 98.00 100.00 6.32e-25 BMRB 18710 entity 100.00 53 100.00 100.00 3.29e-28 BMRB 4067 brazzein 100.00 54 100.00 100.00 3.36e-28 PDB 1BRZ "Solution Structure Of The Sweet Protein Brazzein, Nmr, 43 Structures" 98.11 54 100.00 100.00 1.90e-27 PDB 2BRZ "Solution Nmr Structure Of The Sweet Protein Brazzein, Minimized Average Structure" 98.11 54 100.00 100.00 1.90e-27 PDB 2KGQ "Refined Solution Structure Of Des-pyro Glu Brazzein" 98.11 53 100.00 100.00 1.86e-27 PDB 2KYQ "1h, 15n, 13c Chemical Shifts And Structure Of Ckr-Brazzein" 92.45 53 97.96 100.00 4.94e-25 PDB 2LY5 "Refined Solution Structure Of Recombinant Brazzein" 98.11 53 100.00 100.00 1.86e-27 PDB 2LY6 "Refined Solution Structure Of Recombinant Brazzein At Low Temperature" 98.11 53 100.00 100.00 1.86e-27 PDB 4HE7 "Crystal Structure Of Brazzein" 100.00 54 100.00 100.00 3.36e-28 GB ACK76425 "brazzein [synthetic construct]" 100.00 54 100.00 100.00 2.79e-28 GB AGM38242 "brazzein [synthetic construct]" 100.00 54 100.00 100.00 2.51e-28 SP P56552 "RecName: Full=Defensin-like protein; AltName: Full=Brazzein" 100.00 54 100.00 100.00 2.79e-28 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $wt-brazzein 'Pentadiplandra brazzeana' 43545 Eukaryota Viridiplantae Pentadiplandra brazzeana stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $wt-brazzein 'recombinant technology' . Escherichia coli . pET3a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_cs_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $wt-brazzein 2 mM '[U-13C; U-15N]' stop_ save_ save_rdc_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $wt-brazzein 1 mM [U-15N] stop_ save_ save_cs2_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $wt-brazzein 1 mM [U-15N] stop_ save_ ############################ # Computer software used # ############################ save_PIPP _Saveframe_category software _Name PIPP _Version . loop_ _Vendor _Address _Electronic_address Garrett . . stop_ loop_ _Task 'data analysis' 'NOE assignment' 'peak picking' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' 'peak picking' processing stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'geometry optimization' refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Varian800 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_Varian600 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_Bruker500 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ save_Bruker750 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details . save_ save_Bruker600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $cs_sample save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $cs_sample save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $cs_sample save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $cs_sample save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $cs_sample save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $cs_sample save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $cs_sample save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $cs_sample save_ save_3D_HCACO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $cs_sample save_ save_3D_HCCH-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $cs_sample save_ save_3D_1H-15N_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $cs2_sample save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $cs2_sample save_ save_3D_1H-13C_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $cs_sample save_ save_IPAP-HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name IPAP-HSQC _Sample_label $cs2_sample save_ save_IPAP-HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name IPAP-HSQC _Sample_label $rdc_sample save_ ####################### # Sample conditions # ####################### save_conditions4cs _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 20 5 mM pH 5.2 0.05 pH pressure 1 . atm temperature 310 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $PIPP $NMRDraw stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D HN(CO)CA' '3D HBHA(CO)NH' '3D HCACO' '3D HCCH-COSY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $cs_sample $cs2_sample stop_ _Sample_conditions_label $conditions4cs _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name wt-brazzein _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 1 ASP HA H 4.255 . . 2 2 1 ASP HB2 H 2.860 . . 3 2 1 ASP HB3 H 2.860 . . 4 2 1 ASP CA C 53.528 . . 5 2 1 ASP CB C 40.777 . . 6 3 2 LYS HA H 4.300 . . 7 3 2 LYS HB2 H 1.868 . . 8 3 2 LYS HB3 H 1.803 . . 9 3 2 LYS HD2 H 1.693 . . 10 3 2 LYS HD3 H 1.693 . . 11 3 2 LYS HE2 H 3.041 . . 12 3 2 LYS HE3 H 3.041 . . 13 3 2 LYS HG2 H 1.452 . . 14 3 2 LYS HG3 H 1.452 . . 15 3 2 LYS C C 176.915 . . 16 3 2 LYS CA C 57.379 . . 17 3 2 LYS CB C 32.669 . . 18 3 2 LYS CD C 29.174 . . 19 3 2 LYS CE C 42.628 . . 20 3 2 LYS CG C 24.638 . . 21 4 3 CYS H H 8.441 . . 22 4 3 CYS HA H 4.695 . . 23 4 3 CYS HB2 H 3.353 . . 24 4 3 CYS HB3 H 3.024 . . 25 4 3 CYS C C 174.433 . . 26 4 3 CYS CA C 57.165 . . 27 4 3 CYS CB C 41.834 . . 28 4 3 CYS N N 117.134 . . 29 5 4 LYS H H 7.953 . . 30 5 4 LYS HA H 5.531 . . 31 5 4 LYS HB2 H 1.748 . . 32 5 4 LYS HB3 H 1.497 . . 33 5 4 LYS HD2 H 1.476 . . 34 5 4 LYS HD3 H 1.476 . . 35 5 4 LYS HE2 H 2.877 . . 36 5 4 LYS HE3 H 2.877 . . 37 5 4 LYS HG2 H 1.343 . . 38 5 4 LYS HG3 H 1.299 . . 39 5 4 LYS C C 176.808 . . 40 5 4 LYS CA C 54.964 . . 41 5 4 LYS CB C 34.543 . . 42 5 4 LYS CD C 29.168 . . 43 5 4 LYS CE C 42.368 . . 44 5 4 LYS CG C 25.529 . . 45 5 4 LYS N N 118.922 . . 46 6 5 LYS H H 8.971 . . 47 6 5 LYS HA H 4.743 . . 48 6 5 LYS HB2 H 1.897 . . 49 6 5 LYS HB3 H 1.804 . . 50 6 5 LYS HD2 H 1.630 . . 51 6 5 LYS HD3 H 1.485 . . 52 6 5 LYS HE2 H 2.794 . . 53 6 5 LYS HE3 H 2.794 . . 54 6 5 LYS HG2 H 1.448 . . 55 6 5 LYS HG3 H 1.348 . . 56 6 5 LYS C C 176.094 . . 57 6 5 LYS CA C 55.281 . . 58 6 5 LYS CB C 36.853 . . 59 6 5 LYS CD C 29.219 . . 60 6 5 LYS CE C 42.170 . . 61 6 5 LYS CG C 24.798 . . 62 6 5 LYS N N 121.315 . . 63 7 6 VAL H H 8.780 . . 64 7 6 VAL HA H 3.977 . . 65 7 6 VAL HB H 2.029 . . 66 7 6 VAL HG1 H 0.899 . . 67 7 6 VAL HG2 H 1.029 . . 68 7 6 VAL C C 175.165 . . 69 7 6 VAL CA C 63.768 . . 70 7 6 VAL CB C 33.082 . . 71 7 6 VAL CG1 C 20.938 . . 72 7 6 VAL CG2 C 22.615 . . 73 7 6 VAL N N 127.671 . . 74 8 7 TYR H H 9.210 . . 75 8 7 TYR HA H 4.401 . . 76 8 7 TYR HB2 H 3.088 . . 77 8 7 TYR HB3 H 2.723 . . 78 8 7 TYR HD1 H 6.927 . . 79 8 7 TYR HE1 H 6.799 . . 80 8 7 TYR C C 175.201 . . 81 8 7 TYR CA C 55.560 . . 82 8 7 TYR CB C 35.937 . . 83 8 7 TYR CD1 C 132.817 . . 84 8 7 TYR CE1 C 118.419 . . 85 8 7 TYR N N 130.170 . . 86 9 8 GLU H H 8.991 . . 87 9 8 GLU HA H 4.153 . . 88 9 8 GLU HB2 H 2.072 . . 89 9 8 GLU HB3 H 1.995 . . 90 9 8 GLU HG2 H 2.389 . . 91 9 8 GLU HG3 H 2.389 . . 92 9 8 GLU C C 177.005 . . 93 9 8 GLU CA C 58.321 . . 94 9 8 GLU CB C 29.278 . . 95 9 8 GLU CG C 36.094 . . 96 9 8 GLU N N 130.902 . . 97 10 9 ASN H H 9.250 . . 98 10 9 ASN HA H 4.391 . . 99 10 9 ASN HB2 H 3.088 . . 100 10 9 ASN HB3 H 3.017 . . 101 10 9 ASN HD21 H 6.934 . . 102 10 9 ASN HD22 H 7.583 . . 103 10 9 ASN C C 174.433 . . 104 10 9 ASN CA C 54.484 . . 105 10 9 ASN CB C 37.262 . . 106 10 9 ASN N N 116.256 . . 107 10 9 ASN ND2 N 113.582 . . 108 11 10 TYR H H 7.497 . . 109 11 10 TYR HA H 4.167 . . 110 11 10 TYR HB2 H 2.820 . . 111 11 10 TYR HB3 H 2.745 . . 112 11 10 TYR HD1 H 7.095 . . 113 11 10 TYR HE1 H 6.813 . . 114 11 10 TYR CA C 57.288 . . 115 11 10 TYR CB C 39.057 . . 116 11 10 TYR CD1 C 133.446 . . 117 11 10 TYR CE1 C 118.143 . . 118 11 10 TYR N N 122.687 . . 119 12 11 PRO HA H 4.452 . . 120 12 11 PRO HB2 H 2.063 . . 121 12 11 PRO HB3 H 1.741 . . 122 12 11 PRO HD2 H 3.512 . . 123 12 11 PRO HD3 H 2.131 . . 124 12 11 PRO HG2 H 1.751 . . 125 12 11 PRO HG3 H 1.614 . . 126 12 11 PRO C C 177.130 . . 127 12 11 PRO CA C 62.104 . . 128 12 11 PRO CB C 30.442 . . 129 12 11 PRO CD C 50.381 . . 130 12 11 PRO CG C 27.562 . . 131 13 12 VAL H H 8.068 . . 132 13 12 VAL HA H 3.799 . . 133 13 12 VAL HB H 2.212 . . 134 13 12 VAL HG1 H 1.109 . . 135 13 12 VAL HG2 H 1.089 . . 136 13 12 VAL C C 178.665 . . 137 13 12 VAL CA C 65.754 . . 138 13 12 VAL CB C 31.463 . . 139 13 12 VAL CG1 C 21.434 . . 140 13 12 VAL CG2 C 20.628 . . 141 13 12 VAL N N 124.086 . . 142 14 13 SER H H 8.378 . . 143 14 13 SER HA H 4.144 . . 144 14 13 SER HB2 H 3.837 . . 145 14 13 SER HB3 H 3.837 . . 146 14 13 SER C C 177.915 . . 147 14 13 SER CA C 61.044 . . 148 14 13 SER CB C 61.647 . . 149 14 13 SER N N 117.391 . . 150 15 14 LYS H H 7.841 . . 151 15 14 LYS HA H 4.054 . . 152 15 14 LYS HB2 H 1.919 . . 153 15 14 LYS HB3 H 1.830 . . 154 15 14 LYS HD2 H 1.468 . . 155 15 14 LYS HD3 H 1.320 . . 156 15 14 LYS HE2 H 2.728 . . 157 15 14 LYS HE3 H 2.650 . . 158 15 14 LYS HG2 H 1.422 . . 159 15 14 LYS HG3 H 1.190 . . 160 15 14 LYS C C 178.844 . . 161 15 14 LYS CA C 59.705 . . 162 15 14 LYS CB C 31.553 . . 163 15 14 LYS CD C 29.412 . . 164 15 14 LYS CE C 41.702 . . 165 15 14 LYS CG C 27.175 . . 166 15 14 LYS N N 121.444 . . 167 16 15 CYS H H 7.847 . . 168 16 15 CYS HA H 4.751 . . 169 16 15 CYS HB2 H 3.214 . . 170 16 15 CYS HB3 H 3.010 . . 171 16 15 CYS C C 175.844 . . 172 16 15 CYS CA C 58.013 . . 173 16 15 CYS CB C 40.586 . . 174 16 15 CYS N N 115.810 . . 175 17 16 GLN H H 7.367 . . 176 17 16 GLN HA H 4.227 . . 177 17 16 GLN HB2 H 2.264 . . 178 17 16 GLN HB3 H 2.013 . . 179 17 16 GLN HE21 H 6.711 . . 180 17 16 GLN HE22 H 7.296 . . 181 17 16 GLN HG2 H 2.401 . . 182 17 16 GLN HG3 H 2.381 . . 183 17 16 GLN C C 175.487 . . 184 17 16 GLN CA C 56.460 . . 185 17 16 GLN CB C 28.813 . . 186 17 16 GLN CG C 33.994 . . 187 17 16 GLN N N 115.638 . . 188 17 16 GLN NE2 N 110.810 . . 189 18 17 LEU H H 7.291 . . 190 18 17 LEU HA H 4.515 . . 191 18 17 LEU HB2 H 1.931 . . 192 18 17 LEU HB3 H 1.578 . . 193 18 17 LEU HD1 H 0.882 . . 194 18 17 LEU HD2 H 0.931 . . 195 18 17 LEU HG H 1.680 . . 196 18 17 LEU C C 176.522 . . 197 18 17 LEU CA C 53.388 . . 198 18 17 LEU CB C 42.380 . . 199 18 17 LEU CD1 C 23.140 . . 200 18 17 LEU CD2 C 25.354 . . 201 18 17 LEU CG C 26.642 . . 202 18 17 LEU N N 121.290 . . 203 19 18 ALA H H 8.530 . . 204 19 18 ALA HA H 4.127 . . 205 19 18 ALA HB H 1.382 . . 206 19 18 ALA C C 179.058 . . 207 19 18 ALA CA C 54.024 . . 208 19 18 ALA CB C 18.182 . . 209 19 18 ALA N N 127.857 . . 210 20 19 ASN H H 9.036 . . 211 20 19 ASN HA H 4.601 . . 212 20 19 ASN HB2 H 2.961 . . 213 20 19 ASN HB3 H 2.817 . . 214 20 19 ASN HD21 H 7.016 . . 215 20 19 ASN HD22 H 7.575 . . 216 20 19 ASN C C 175.237 . . 217 20 19 ASN CA C 55.547 . . 218 20 19 ASN CB C 39.228 . . 219 20 19 ASN N N 116.191 . . 220 20 19 ASN ND2 N 113.919 . . 221 21 20 GLN H H 7.660 . . 222 21 20 GLN HA H 3.862 . . 223 21 20 GLN HB2 H 2.427 . . 224 21 20 GLN HB3 H 2.044 . . 225 21 20 GLN HE21 H 6.715 . . 226 21 20 GLN HE22 H 7.974 . . 227 21 20 GLN HG2 H 2.648 . . 228 21 20 GLN HG3 H 2.245 . . 229 21 20 GLN C C 176.540 . . 230 21 20 GLN CA C 59.480 . . 231 21 20 GLN CB C 29.461 . . 232 21 20 GLN CG C 34.026 . . 233 21 20 GLN N N 123.119 . . 234 21 20 GLN NE2 N 116.794 . . 235 22 21 CYS H H 8.456 . . 236 22 21 CYS HA H 4.303 . . 237 22 21 CYS HB2 H 2.851 . . 238 22 21 CYS HB3 H 2.520 . . 239 22 21 CYS C C 175.969 . . 240 22 21 CYS CA C 58.450 . . 241 22 21 CYS CB C 38.774 . . 242 22 21 CYS N N 119.290 . . 243 23 22 ASN H H 7.942 . . 244 23 22 ASN HA H 3.835 . . 245 23 22 ASN HB2 H 3.032 . . 246 23 22 ASN HB3 H 2.731 . . 247 23 22 ASN HD21 H 6.748 . . 248 23 22 ASN HD22 H 7.372 . . 249 23 22 ASN C C 175.933 . . 250 23 22 ASN CA C 57.711 . . 251 23 22 ASN CB C 39.241 . . 252 23 22 ASN N N 119.011 . . 253 23 22 ASN ND2 N 112.289 . . 254 24 23 TYR H H 8.095 . . 255 24 23 TYR HA H 3.954 . . 256 24 23 TYR HB2 H 3.198 . . 257 24 23 TYR HB3 H 3.126 . . 258 24 23 TYR HD1 H 7.193 . . 259 24 23 TYR HE1 H 6.851 . . 260 24 23 TYR C C 178.0 . . 261 24 23 TYR CA C 61.550 . . 262 24 23 TYR CB C 38.378 . . 263 24 23 TYR CD1 C 133.384 . . 264 24 23 TYR CE1 C 118.453 . . 265 24 23 TYR N N 118.178 . . 266 25 24 ASP H H 9.057 . . 267 25 24 ASP HA H 4.650 . . 268 25 24 ASP HB2 H 3.160 . . 269 25 24 ASP HB3 H 2.823 . . 270 25 24 ASP C C 179.987 . . 271 25 24 ASP CA C 57.943 . . 272 25 24 ASP CB C 40.520 . . 273 25 24 ASP N N 120.031 . . 274 26 25 CYS H H 9.282 . . 275 26 25 CYS HA H 4.128 . . 276 26 25 CYS HB2 H 2.889 . . 277 26 25 CYS HB3 H 2.298 . . 278 26 25 CYS C C 177.844 . . 279 26 25 CYS CA C 60.587 . . 280 26 25 CYS CB C 36.855 . . 281 26 25 CYS N N 120.278 . . 282 27 26 LYS H H 7.655 . . 283 27 26 LYS HA H 4.080 . . 284 27 26 LYS HB2 H 1.703 . . 285 27 26 LYS HB3 H 1.703 . . 286 27 26 LYS HD2 H 1.637 . . 287 27 26 LYS HD3 H 1.533 . . 288 27 26 LYS HE2 H 2.972 . . 289 27 26 LYS HE3 H 2.972 . . 290 27 26 LYS HG2 H 1.431 . . 291 27 26 LYS HG3 H 1.127 . . 292 27 26 LYS C C 178.951 . . 293 27 26 LYS CA C 59.282 . . 294 27 26 LYS CB C 32.501 . . 295 27 26 LYS CD C 29.787 . . 296 27 26 LYS CE C 41.583 . . 297 27 26 LYS CG C 24.306 . . 298 27 26 LYS N N 120.127 . . 299 28 27 LEU H H 8.262 . . 300 28 27 LEU HA H 4.065 . . 301 28 27 LEU HB2 H 1.641 . . 302 28 27 LEU HB3 H 1.511 . . 303 28 27 LEU HD1 H 0.802 . . 304 28 27 LEU HD2 H 0.835 . . 305 28 27 LEU HG H 1.601 . . 306 28 27 LEU C C 178.576 . . 307 28 27 LEU CA C 57.494 . . 308 28 27 LEU CB C 42.289 . . 309 28 27 LEU CD1 C 23.910 . . 310 28 27 LEU CD2 C 24.279 . . 311 28 27 LEU CG C 27.117 . . 312 28 27 LEU N N 120.123 . . 313 29 28 ASP H H 8.974 . . 314 29 28 ASP HA H 4.510 . . 315 29 28 ASP HB2 H 3.012 . . 316 29 28 ASP HB3 H 2.797 . . 317 29 28 ASP C C 178.451 . . 318 29 28 ASP CA C 56.106 . . 319 29 28 ASP CB C 40.546 . . 320 29 28 ASP N N 117.057 . . 321 30 29 LYS H H 6.616 . . 322 30 29 LYS HA H 4.498 . . 323 30 29 LYS HB2 H 2.326 . . 324 30 29 LYS HB3 H 2.250 . . 325 30 29 LYS HD2 H 1.242 . . 326 30 29 LYS HD3 H 1.242 . . 327 30 29 LYS HE2 H 2.174 . . 328 30 29 LYS HE3 H 1.543 . . 329 30 29 LYS HG2 H 1.196 . . 330 30 29 LYS HG3 H 0.861 . . 331 30 29 LYS C C 176.862 . . 332 30 29 LYS CA C 53.238 . . 333 30 29 LYS CB C 31.763 . . 334 30 29 LYS CD C 27.726 . . 335 30 29 LYS CE C 41.224 . . 336 30 29 LYS CG C 24.530 . . 337 30 29 LYS N N 112.334 . . 338 31 30 HIS H H 7.020 . . 339 31 30 HIS HA H 4.567 . . 340 31 30 HIS HB2 H 3.522 . . 341 31 30 HIS HB3 H 3.522 . . 342 31 30 HIS HD2 H 7.218 . . 343 31 30 HIS HE1 H 8.589 . . 344 31 30 HIS C C 174.040 . . 345 31 30 HIS CA C 56.330 . . 346 31 30 HIS CB C 25.776 . . 347 31 30 HIS CD2 C 119.982 . . 348 31 30 HIS CE1 C 136.419 . . 349 31 30 HIS N N 113.215 . . 350 32 31 ALA H H 7.642 . . 351 32 31 ALA HA H 4.093 . . 352 32 31 ALA HB H 0.550 . . 353 32 31 ALA C C 175.540 . . 354 32 31 ALA CA C 50.622 . . 355 32 31 ALA CB C 19.182 . . 356 32 31 ALA N N 120.342 . . 357 33 32 ARG H H 8.245 . . 358 33 32 ARG HA H 4.150 . . 359 33 32 ARG HB2 H 1.512 . . 360 33 32 ARG HB3 H 1.397 . . 361 33 32 ARG HD2 H 2.644 . . 362 33 32 ARG HD3 H 2.479 . . 363 33 32 ARG HE H 6.953 . . 364 33 32 ARG HG2 H 1.450 . . 365 33 32 ARG HG3 H 1.326 . . 366 33 32 ARG C C 176.737 . . 367 33 32 ARG CA C 57.842 . . 368 33 32 ARG CB C 30.644 . . 369 33 32 ARG CD C 43.060 . . 370 33 32 ARG CG C 27.716 . . 371 33 32 ARG N N 116.864 . . 372 33 32 ARG NE N 116.754 . . 373 34 33 SER H H 7.993 . . 374 34 33 SER HA H 4.614 . . 375 34 33 SER HB2 H 4.126 . . 376 34 33 SER HB3 H 3.975 . . 377 34 33 SER CA C 57.943 . . 378 34 33 SER CB C 65.202 . . 379 34 33 SER N N 109.427 . . 380 35 34 GLY H H 8.600 . . 381 35 34 GLY HA2 H 4.034 . . 382 35 34 GLY HA3 H 4.822 . . 383 35 34 GLY C C 171.005 . . 384 35 34 GLY CA C 46.999 . . 385 35 34 GLY N N 107.678 . . 386 36 35 GLU H H 8.265 . . 387 36 35 GLU HA H 4.268 . . 388 36 35 GLU HB2 H 2.019 . . 389 36 35 GLU HB3 H 1.833 . . 390 36 35 GLU HG2 H 2.024 . . 391 36 35 GLU HG3 H 2.024 . . 392 36 35 GLU C C 174.344 . . 393 36 35 GLU CA C 55.486 . . 394 36 35 GLU CB C 32.755 . . 395 36 35 GLU CG C 35.016 . . 396 36 35 GLU N N 118.950 . . 397 37 36 CYS H H 8.769 . . 398 37 36 CYS HA H 6.123 . . 399 37 36 CYS HB2 H 3.676 . . 400 37 36 CYS HB3 H 2.517 . . 401 37 36 CYS C C 173.790 . . 402 37 36 CYS CA C 56.460 . . 403 37 36 CYS CB C 46.021 . . 404 37 36 CYS N N 120.587 . . 405 38 37 PHE H H 9.015 . . 406 38 37 PHE HA H 4.711 . . 407 38 37 PHE HB2 H 3.135 . . 408 38 37 PHE HB3 H 2.731 . . 409 38 37 PHE HD1 H 7.245 . . 410 38 37 PHE HE1 H 7.327 . . 411 38 37 PHE HZ H 7.212 . . 412 38 37 PHE C C 175.183 . . 413 38 37 PHE CA C 56.650 . . 414 38 37 PHE CB C 43.538 . . 415 38 37 PHE CD1 C 132.558 . . 416 38 37 PHE CE1 C 131.584 . . 417 38 37 PHE CZ C 129.763 . . 418 38 37 PHE N N 121.213 . . 419 39 38 TYR H H 8.613 . . 420 39 38 TYR HA H 4.902 . . 421 39 38 TYR HB2 H 2.853 . . 422 39 38 TYR HB3 H 2.853 . . 423 39 38 TYR HD1 H 6.893 . . 424 39 38 TYR HE1 H 6.795 . . 425 39 38 TYR C C 176.790 . . 426 39 38 TYR CA C 58.603 . . 427 39 38 TYR CB C 40.278 . . 428 39 38 TYR CD1 C 133.055 . . 429 39 38 TYR CE1 C 118.721 . . 430 39 38 TYR N N 121.761 . . 431 40 39 ASP H H 8.588 . . 432 40 39 ASP HA H 4.731 . . 433 40 39 ASP HB2 H 3.324 . . 434 40 39 ASP HB3 H 2.763 . . 435 40 39 ASP C C 178.683 . . 436 40 39 ASP CA C 52.303 . . 437 40 39 ASP CB C 41.459 . . 438 40 39 ASP N N 123.359 . . 439 41 40 GLU H H 9.025 . . 440 41 40 GLU HA H 4.186 . . 441 41 40 GLU HB2 H 2.137 . . 442 41 40 GLU HB3 H 2.137 . . 443 41 40 GLU HG2 H 2.369 . . 444 41 40 GLU HG3 H 2.369 . . 445 41 40 GLU C C 177.505 . . 446 41 40 GLU CA C 59.022 . . 447 41 40 GLU CB C 28.874 . . 448 41 40 GLU CG C 36.096 . . 449 41 40 GLU N N 118.164 . . 450 42 41 LYS H H 8.121 . . 451 42 41 LYS HA H 4.403 . . 452 42 41 LYS HB2 H 2.051 . . 453 42 41 LYS HB3 H 1.806 . . 454 42 41 LYS HD2 H 1.697 . . 455 42 41 LYS HD3 H 1.669 . . 456 42 41 LYS HE2 H 3.009 . . 457 42 41 LYS HE3 H 3.009 . . 458 42 41 LYS HG2 H 1.448 . . 459 42 41 LYS HG3 H 1.375 . . 460 42 41 LYS C C 175.505 . . 461 42 41 LYS CA C 55.502 . . 462 42 41 LYS CB C 31.998 . . 463 42 41 LYS CD C 28.875 . . 464 42 41 LYS CE C 42.232 . . 465 42 41 LYS CG C 25.354 . . 466 42 41 LYS N N 120.189 . . 467 43 42 ARG H H 8.292 . . 468 43 42 ARG HA H 3.620 . . 469 43 42 ARG HB2 H 2.045 . . 470 43 42 ARG HB3 H 2.045 . . 471 43 42 ARG HD2 H 3.046 . . 472 43 42 ARG HD3 H 3.046 . . 473 43 42 ARG HE H 6.890 . . 474 43 42 ARG HG2 H 1.506 . . 475 43 42 ARG HG3 H 1.450 . . 476 43 42 ARG C C 175.094 . . 477 43 42 ARG CA C 57.501 . . 478 43 42 ARG CB C 26.418 . . 479 43 42 ARG CD C 42.522 . . 480 43 42 ARG CG C 27.215 . . 481 43 42 ARG N N 113.669 . . 482 43 42 ARG NE N 115.766 . . 483 44 43 ASN H H 8.711 . . 484 44 43 ASN HA H 4.954 . . 485 44 43 ASN HB2 H 2.953 . . 486 44 43 ASN HB3 H 2.670 . . 487 44 43 ASN HD21 H 6.941 . . 488 44 43 ASN HD22 H 8.154 . . 489 44 43 ASN C C 175.023 . . 490 44 43 ASN CA C 52.789 . . 491 44 43 ASN CB C 39.260 . . 492 44 43 ASN N N 118.342 . . 493 44 43 ASN ND2 N 116.190 . . 494 45 44 LEU H H 8.459 . . 495 45 44 LEU HA H 4.195 . . 496 45 44 LEU HB2 H 1.500 . . 497 45 44 LEU HB3 H 1.260 . . 498 45 44 LEU HD1 H 0.291 . . 499 45 44 LEU HD2 H 0.415 . . 500 45 44 LEU HG H 1.287 . . 501 45 44 LEU C C 175.701 . . 502 45 44 LEU CA C 55.116 . . 503 45 44 LEU CB C 43.239 . . 504 45 44 LEU CD1 C 23.147 . . 505 45 44 LEU CD2 C 25.033 . . 506 45 44 LEU CG C 26.567 . . 507 45 44 LEU N N 126.152 . . 508 46 45 GLN H H 8.451 . . 509 46 45 GLN HA H 4.695 . . 510 46 45 GLN HB2 H 2.053 . . 511 46 45 GLN HB3 H 1.875 . . 512 46 45 GLN HE21 H 6.686 . . 513 46 45 GLN HE22 H 7.402 . . 514 46 45 GLN HG2 H 2.313 . . 515 46 45 GLN HG3 H 2.313 . . 516 46 45 GLN C C 174.683 . . 517 46 45 GLN CA C 53.895 . . 518 46 45 GLN CB C 32.581 . . 519 46 45 GLN CG C 33.159 . . 520 46 45 GLN N N 120.724 . . 521 46 45 GLN NE2 N 110.139 . . 522 47 46 CYS H H 9.183 . . 523 47 46 CYS HA H 4.814 . . 524 47 46 CYS HB2 H 2.510 . . 525 47 46 CYS HB3 H 1.676 . . 526 47 46 CYS C C 172.094 . . 527 47 46 CYS CA C 55.054 . . 528 47 46 CYS CB C 38.177 . . 529 47 46 CYS N N 122.173 . . 530 48 47 ILE H H 8.712 . . 531 48 47 ILE HA H 4.336 . . 532 48 47 ILE HB H 2.138 . . 533 48 47 ILE HD1 H 0.722 . . 534 48 47 ILE HG12 H 1.136 . . 535 48 47 ILE HG13 H 1.594 . . 536 48 47 ILE HG2 H 0.758 . . 537 48 47 ILE C C 175.826 . . 538 48 47 ILE CA C 60.402 . . 539 48 47 ILE CB C 38.345 . . 540 48 47 ILE CD1 C 12.294 . . 541 48 47 ILE CG1 C 27.705 . . 542 48 47 ILE CG2 C 18.044 . . 543 48 47 ILE N N 129.422 . . 544 49 48 CYS H H 8.502 . . 545 49 48 CYS HA H 5.288 . . 546 49 48 CYS HB2 H 2.653 . . 547 49 48 CYS HB3 H 2.595 . . 548 49 48 CYS C C 172.826 . . 549 49 48 CYS CA C 51.668 . . 550 49 48 CYS CB C 35.926 . . 551 49 48 CYS N N 126.245 . . 552 50 49 ASP H H 8.813 . . 553 50 49 ASP HA H 5.472 . . 554 50 49 ASP HB2 H 3.070 . . 555 50 49 ASP HB3 H 2.304 . . 556 50 49 ASP C C 176.290 . . 557 50 49 ASP CA C 52.489 . . 558 50 49 ASP CB C 43.074 . . 559 50 49 ASP N N 122.648 . . 560 51 50 TYR H H 9.651 . . 561 51 50 TYR HA H 4.229 . . 562 51 50 TYR HB2 H 3.453 . . 563 51 50 TYR HB3 H 2.896 . . 564 51 50 TYR HD1 H 7.326 . . 565 51 50 TYR HE1 H 6.721 . . 566 51 50 TYR C C 175.737 . . 567 51 50 TYR CA C 59.414 . . 568 51 50 TYR CB C 38.721 . . 569 51 50 TYR CD1 C 133.629 . . 570 51 50 TYR CE1 C 118.328 . . 571 51 50 TYR N N 125.389 . . 572 52 51 CYS H H 9.455 . . 573 52 51 CYS HA H 4.438 . . 574 52 51 CYS HB2 H 3.497 . . 575 52 51 CYS HB3 H 3.124 . . 576 52 51 CYS C C 173.183 . . 577 52 51 CYS CA C 55.035 . . 578 52 51 CYS CB C 44.285 . . 579 52 51 CYS N N 120.595 . . 580 53 52 GLU H H 8.351 . . 581 53 52 GLU HA H 4.270 . . 582 53 52 GLU HB2 H 1.985 . . 583 53 52 GLU HB3 H 1.757 . . 584 53 52 GLU HG2 H 2.242 . . 585 53 52 GLU HG3 H 2.151 . . 586 53 52 GLU C C 174.505 . . 587 53 52 GLU CA C 55.683 . . 588 53 52 GLU CB C 31.225 . . 589 53 52 GLU CG C 35.748 . . 590 53 52 GLU N N 121.264 . . 591 54 53 TYR H H 7.722 . . 592 54 53 TYR HA H 4.206 . . 593 54 53 TYR HB2 H 3.132 . . 594 54 53 TYR HB3 H 2.762 . . 595 54 53 TYR HD1 H 7.146 . . 596 54 53 TYR HE1 H 6.833 . . 597 54 53 TYR CA C 59.467 . . 598 54 53 TYR CB C 39.517 . . 599 54 53 TYR CD1 C 133.529 . . 600 54 53 TYR CE1 C 118.170 . . 601 54 53 TYR N N 125.569 . . stop_ save_